(3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone

C15H23N3O2S — CID 78847736

IUPAC(3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)N1CCCC(O)C1
InChIInChI=1S/C15H23N3O2S/c1-9(2)13-16-10(3)12(14(17-13)21-4)15(20)18-7-5-6-11(19)8-18/h9,11,19H,5-8H2,1-4H3
InChIKeyDTSJPSXAFYTZNG-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.23
Rot. Bonds3

About (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone

(3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 78847736) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone
PubChem CID78847736
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)N1CCCC(O)C1
InChIInChI=1S/C15H23N3O2S/c1-9(2)13-16-10(3)12(14(17-13)21-4)15(20)18-7-5-6-11(19)8-18/h9,11,19H,5-8H2,1-4H3
InChIKeyDTSJPSXAFYTZNG-UHFFFAOYSA-N
XLogP2.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The IUPAC name of (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone (CID 78847736) is (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The canonical SMILES for (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone is CSc1nc(C(C)C)nc(C)c1C(=O)N1CCCC(O)C1.
What is the InChIKey of (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The InChIKey is DTSJPSXAFYTZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-9(2)13-16-10(3)12(14(17-13)21-4)15(20)18-7-5-6-11(19)8-18/h9,11,19H,5-8H2,1-4H3.
What are the key properties of (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone?
(3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 309.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 78847736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).